The Julia Interface to Libint2

Lints.jl provides an interface to the Libint2 molecular integral generation library.

Current Limitations

Only the default Libint library is supported, and is distributed as a binary when Lints is installed. Practically speaking, this means that nuclear gradients and Hessians are currently unavailable. This is not a technical issue, it just has not yet been required by the developers. If you want a Libint library with different features, please open an issue and we will take care of it!

Example

Example of using Lints to compute overlap integrals for a molecule with the cc-pVDZ basis set.

using Lints
@lints begin
    mol = Lints.Molecule([8,1,1],[[0.0,0.0,0.0],
                                  [1.0,0.0,0.0],
                                  [0.0,1.0,0.0]])
    bas = Lints.BasisSet("cc-pVDZ",mol)
    S = Lints.make_S(bas)
end

Wrapping the code that uses Lints in @lints begin ... end takes care of initializing and finalizing Libint2 for you. Technically, only some Lints functions are required to be in an @lints block, but its easiest to remember to just put all Lints-using code inside of one of these blocks.

Integrals Available